Browsing by Author "Erkoc, Sakir"
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Article Citation Count: 0A density functional theory study on the structural and electronic properties of PbxSbySez (x plus y plus z=2, 3) clusters(World Scientific Publ Co Pte Ltd, 2018) Ronganakis, Rengin Peköz; Erkoc, Sakir; Department of Electrical & Electronics EngineeringThe structural and electronic properties of neutral ternary PbxSbySez clusters (x y + z = 2, 3) in their ground states have been explored by means of density functional theory calculations. The geometric structures and binding energies are systematically explored and for the most stable configurations of each cluster type vibrational frequencies, charges on atoms, energy difference between highest occupied and lowest unoccupied molecular orbitals, and the possible dissociations channels have been analyzed. Depending on being binary or ternary cluster and composition, the most energetic structures have singlet, doublet or triplet ground states, and trimers prefer to form isosceles, equilateral or scalene triangle structure.Review Citation Count: 7GROUP 12 ELEMENTS AND THEIR SMALL CLUSTERS: ELECTRIC DIPOLE POLARIZABILITY OF Zn, Cd AND Hg, Zn2 DIMER AND HIGHER Znn MICROCLUSTERS AND NEUTRAL, CATIONIC AND ANIONIC ZINC OXIDE MOLECULES (ZnO, ZnO+ AND ZnO-)(World Scientific Publ Co Pte Ltd, 2012) Oymak, Hüseyin; Erkoc, Sakir; Electrical-Electronics EngineeringThis review is in general about group 12 elements and their small microclusters. In this part, after presenting an extensive literature survey of the electric dipole polarizability studies of the Zn, Cd and Hg atoms, we specifically target zinc-containing small clusters, beginning with the Zn-2 dimer, the Zn-3 trimer, higher Zn-n clusters and the neutral, cationic and anionic zinc oxide clusters: ZnO, ZnO+ and ZnO-. We tabulated experimental and theoretical results for the spectroscopic constants (dissociation energy D-e or D-0, bond length r(e), fundamental frequency w(e), anharmonicity constant w(e)x(e) and dipole moment mu(e)) of the diatomic clusters and the first and second ionization potentials IP1 and IP2 and electron affinity EA of the species reviewed.Article Citation Count: 1On the SmCo Dimer: A Detailed Density Functional Theory Analysis(Amer Chemical Soc, 2010) Oymak, Hüseyin; Erkoc, Sakir; Electrical-Electronics EngineeringMaking use of 21 different exchange-correlation functionals, we performed density functional theory calculations, within the effective core potential level, to investigate some spectroscopic and electronic features of the SmCo dimer in its ground state. A particular emphasis was placed on the (spin) multiplicity of SmCo. Most of the functionals under discussion unanimously agreed that the multiplicity of SmCo should be 10. It was observed that the nature of interaction between Sm and Co atoms to form the SmCo dirtier can be described, to a good approximation, by a Lennard-Jones curve. For the multiplicity value 10, the binding energy D, was seen to be in the range 1.08-1.77 eV, while the equilibrium separation distance and the fundamental frequency were found to be r(e) = 2.975 +/- 0.035 angstrom and omega(e) = 120 +/- 10 cm(-1), respectively.Article Citation Count: 0Structural and electronic properties of the DPPC molecule(World Scientific Publ Co Pte Ltd, 2006) Korkmaz Özkan, Filiz; Korkmaz, Filiz; Physics GroupThe structural and electronic properties of the DPPC molecule have been investigated theoretically by performing semi-empirical self-consistent-field molecular-orbital theory calculations at the PM3 level in its ground state.